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BDBM4391

E3L000022
Internal ID: BDB000022
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000022/BDB000022.sdf
Basic Properties
Compound ID
E3L000022
Internal ID
BDB000022
Molecular formula
C31H26ClN5O6
Molecular weight
600.031000
Exact mass
599.157161
XLogP
4.9783
TPSA
131.8600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
ZMEVDZWDXVQGHT-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(Nc4c(Oc5ccccc5Cl)ccc5c4cnn5C4CCOCC4)c3C2=O)C(=O)N1
Aliases
BDBM4391 (preferred) 4-((5-(2-chlorophenoxy)-1-(tetrahydro-2H-pyran-4-yl)-1H-indazol-4-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM4391 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95365 ZBTB7A;FBI1;LRF;ZBTB7;ZNF857A
Zinc finger and BTB domain-containing protein 7A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4391 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4391 Open - 10.7270/Q24X5DJ6
PubChem CID171554227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(Nc4c(Oc5ccccc5Cl)ccc5c4cnn5C4CCOCC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000022/BDB000022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000022/BDB000022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000022/BDB000022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000022/BDB000022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000022/BDB000022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Zinc finger and BTB domain-containing protein 7A
O95365
E3 ligase component 		BindingDB:BDBM4391 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1